2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid

C14H18N2O5 — CID 63905463

IUPAC2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O5/c17-14(18)10-21-12-5-7-15(8-6-12)9-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18)
InChIKeyFJCXPOVCVOTTLX-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.66
Rot. Bonds6

About 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 63905463) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
PubChem CID63905463
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O5/c17-14(18)10-21-12-5-7-15(8-6-12)9-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18)
InChIKeyFJCXPOVCVOTTLX-UHFFFAOYSA-N
XLogP1.66
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid (CID 63905463) is 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is FJCXPOVCVOTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-14(18)10-21-12-5-7-15(8-6-12)9-11-3-1-2-4-13(11)16(19)20/h1-4,12H,5-10H2,(H,17,18).
What are the key properties of 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 294.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63905463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).